In:
International Journal of Quantum Chemistry, Wiley, Vol. 123, No. 19 ( 2023-10-05)
Abstract:
In this article, a simple approach is proposed to reduce the basis set requirement for computing accurate interaction energies for bimolecular noncovalent complexes. A distributed multipole expansion is used to estimate the importance of basis functions in a given atom. Moderate truncation of basis sets results in reduced computational cost without compromising the accuracy. The approach was found fruitful for wavefunction‐based methods and density functional theory approximation using the Dunning, Karlsruhe, and Jensen basis sets.
Type of Medium:
Online Resource
ISSN:
0020-7608
,
1097-461X
Language:
English
Publisher:
Wiley
Publication Date:
2023
detail.hit.zdb_id:
1475014-4